============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 7 1.000 -36.414 21.409 23.417 -99.200 -91.000 PHE 23 1.000 -45.346 9.990 48.640 -99.200 -91.000 PHE 32 1.000 -42.636 8.290 30.219 -99.200 -91.000 TYR 49 0.840 -54.440 17.436 36.952 -99.200 -91.000 PHE 65 1.000 -34.250 16.613 34.174 -99.200 -91.000 PHE 73 1.000 -42.925 6.746 43.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzoC1 MET 1 HA 0.01 -0.08 0.21 -0.75 4.52 3.90 2nzoC1 MET 1 HB2 0.00 -0.01 0.05 -0.04 2.15 2.15 2nzoC1 MET 1 HB3 0.01 -0.01 -0.06 -0.04 2.03 1.93 2nzoC1 MET 1 HG2 0.00 -0.00 -0.01 -0.04 2.63 2.58 2nzoC1 MET 1 HG3 0.01 -0.05 0.09 -0.04 2.56 2.57 2nzoC1 MET 1 HE3 0.00 -0.00 0.03 -0.04 2.10 2.09 2nzoC1 ALA 2 H 0.01 0.13 0.12 -0.55 8.40 8.12 2nzoC1 ALA 2 HA 0.02 0.21 0.88 -0.75 4.34 4.69 2nzoC1 ALA 2 HB3 0.03 0.00 -0.01 -0.04 1.41 1.39 2nzoC1 VAL 3 H 0.03 0.17 0.21 -0.55 8.24 8.10 2nzoC1 VAL 3 HA 0.02 0.27 0.93 -0.75 4.13 4.60 2nzoC1 VAL 3 HB 0.02 -0.01 0.16 -0.04 2.12 2.24 2nzoC1 VAL 3 HG13 0.01 0.05 -0.11 -0.04 0.97 0.88 2nzoC1 VAL 3 HG23 0.03 -0.07 -0.02 -0.04 0.95 0.84 2nzoC1 ILE 4 H 0.03 0.23 0.16 -0.55 8.25 8.12 2nzoC1 ILE 4 HA 0.06 0.11 0.37 -0.75 4.18 3.96 2nzoC1 ILE 4 HB 0.04 0.02 0.07 -0.04 1.89 1.98 2nzoC1 ILE 4 HG12 -0.00 0.06 0.07 -0.04 1.49 1.58 2nzoC1 ILE 4 HG13 0.01 -0.09 0.19 -0.04 1.21 1.28 2nzoC1 ILE 4 HG23 0.06 0.02 0.06 -0.04 0.93 1.02 2nzoC1 ILE 4 HD13 0.01 0.02 0.05 -0.04 0.88 0.92 2nzoC1 ASP 5 H 0.05 0.05 -0.37 -0.55 8.40 7.58 2nzoC1 ASP 5 HA 0.05 0.11 0.41 -0.75 4.63 4.45 2nzoC1 ASP 5 HB2 0.03 -0.04 0.04 -0.04 2.71 2.69 2nzoC1 ASP 5 HB3 0.02 0.08 -0.05 -0.04 2.70 2.72 2nzoC1 ASP 6 H 0.06 0.27 -0.16 -0.55 8.40 8.03 2nzoC1 ASP 6 HA 0.04 0.11 0.59 -0.75 4.63 4.61 2nzoC1 ASP 6 HB2 0.08 0.10 0.14 -0.04 2.71 2.99 2nzoC1 ASP 6 HB3 0.06 0.05 0.02 -0.04 2.70 2.79 2nzoC1 PHE 7 H 0.20 0.19 -0.17 -0.55 8.34 8.00 2nzoC1 PHE 7 HA 0.00 0.08 0.55 -0.75 4.62 4.50 2nzoC1 PHE 7 HB2 0.00 -0.05 0.07 -0.04 3.15 3.12 2nzoC1 PHE 7 HB3 -0.00 0.16 0.18 -0.04 3.06 3.36 2nzoC1 PHE 7 HD2 -0.01 -0.00 -0.06 -0.04 7.28 7.17 2nzoC1 PHE 7 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 2nzoC1 PHE 7 HZ -0.02 -0.05 -0.24 -0.04 7.32 6.97 2nzoC1 GLU 8 H 0.11 0.31 0.02 -0.55 8.60 8.48 2nzoC1 GLU 8 HA -0.16 0.12 0.41 -0.75 4.29 3.90 2nzoC1 GLU 8 HB2 0.04 -0.08 0.13 -0.04 2.09 2.14 2nzoC1 GLU 8 HB3 -0.00 0.01 0.03 -0.04 1.99 1.98 2nzoC1 GLU 8 HG2 0.07 0.02 0.05 -0.04 2.34 2.44 2nzoC1 GLU 8 HG3 0.22 0.01 0.04 -0.04 2.34 2.57 2nzoC1 LYS 9 H -0.04 0.24 -0.42 -0.55 8.42 7.65 2nzoC1 LYS 9 HA -0.05 0.03 0.49 -0.75 4.32 4.04 2nzoC1 LYS 9 HB2 -0.01 0.11 0.08 -0.04 1.87 2.01 2nzoC1 LYS 9 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.74 2nzoC1 LYS 9 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 2nzoC1 LYS 9 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 2nzoC1 LYS 9 HD2 0.01 0.05 0.02 -0.04 1.69 1.74 2nzoC1 LYS 9 HD3 0.01 -0.03 0.02 -0.04 1.68 1.65 2nzoC1 LYS 9 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2nzoC1 LYS 9 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2nzoC1 LEU 10 H -0.21 0.36 -0.43 -0.55 8.37 7.54 2nzoC1 LEU 10 HA -0.18 0.02 0.59 -0.75 4.35 4.03 2nzoC1 LEU 10 HB2 -0.45 0.19 0.11 -0.04 1.64 1.45 2nzoC1 LEU 10 HB3 -0.30 -0.13 -0.03 -0.04 1.64 1.15 2nzoC1 LEU 10 HG -0.09 0.18 0.09 -0.04 1.64 1.78 2nzoC1 LEU 10 HD13 -0.05 -0.04 -0.00 -0.04 0.93 0.80 2nzoC1 LEU 10 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2nzoC1 ASP 11 H -0.25 0.08 0.14 -0.55 8.40 7.82 2nzoC1 ASP 11 HA -0.19 0.24 0.87 -0.75 4.63 4.80 2nzoC1 ASP 11 HB2 -0.14 0.13 0.04 -0.04 2.71 2.70 2nzoC1 ASP 11 HB3 -0.18 -0.23 0.26 -0.04 2.70 2.52 2nzoC1 ILE 12 H -0.18 0.31 0.09 -0.55 8.25 7.91 2nzoC1 ILE 12 HA -0.16 0.29 0.86 -0.75 4.18 4.42 2nzoC1 ILE 12 HB -0.07 0.02 0.12 -0.04 1.89 1.92 2nzoC1 ILE 12 HG12 -0.17 -0.01 -0.18 -0.04 1.49 1.09 2nzoC1 ILE 12 HG13 -0.26 -0.06 -0.29 -0.04 1.21 0.56 2nzoC1 ILE 12 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.68 2nzoC1 ILE 12 HD13 -0.05 0.01 -0.09 -0.04 0.88 0.71 2nzoC1 ARG 13 H -0.09 0.61 0.36 -0.55 8.46 8.79 2nzoC1 ARG 13 HA 0.01 0.31 0.90 -0.75 4.34 4.81 2nzoC1 ARG 13 HB2 0.09 0.02 -0.11 -0.04 1.90 1.86 2nzoC1 ARG 13 HB3 0.04 0.06 -0.08 -0.04 1.80 1.78 2nzoC1 ARG 13 HG2 -0.24 -0.03 -0.14 -0.04 1.67 1.22 2nzoC1 ARG 13 HG3 -0.24 0.01 -0.07 -0.04 1.67 1.33 2nzoC1 ARG 13 HD2 -0.10 -0.05 -0.57 -0.04 3.22 2.46 2nzoC1 ARG 13 HD3 -0.13 -0.04 -0.17 -0.04 3.22 2.84 2nzoC1 THR 14 H 0.08 0.53 0.19 -0.55 8.28 8.53 2nzoC1 THR 14 HA 0.10 0.40 0.96 -0.75 4.39 5.09 2nzoC1 THR 14 HB 0.03 0.02 0.11 -0.04 4.32 4.44 2nzoC1 THR 14 HG23 0.04 0.04 -0.04 -0.04 1.22 1.21 2nzoC1 GLY 15 H -0.03 0.51 0.31 -0.55 8.43 8.67 2nzoC1 GLY 15 HA2 -0.17 0.05 0.58 -0.51 4.01 3.96 2nzoC1 GLY 15 HA3 -0.75 0.03 0.16 -0.51 4.01 2.94 2nzoC1 THR 16 H -0.22 0.43 0.26 -0.55 8.28 8.20 2nzoC1 THR 16 HA -0.10 0.26 0.55 -0.75 4.39 4.35 2nzoC1 THR 16 HB -0.09 -0.09 0.14 -0.04 4.32 4.25 2nzoC1 THR 16 HG23 -0.05 0.05 -0.29 -0.04 1.22 0.88 2nzoC1 ILE 17 H -0.09 0.84 0.28 -0.55 8.25 8.73 2nzoC1 ILE 17 HA -0.10 0.05 0.58 -0.75 4.18 3.96 2nzoC1 ILE 17 HB -0.05 0.15 0.23 -0.04 1.89 2.19 2nzoC1 ILE 17 HG12 -0.07 -0.08 -0.05 -0.04 1.49 1.25 2nzoC1 ILE 17 HG13 -0.09 0.06 0.05 -0.04 1.21 1.20 2nzoC1 ILE 17 HG23 -0.03 -0.05 -0.23 -0.04 0.93 0.58 2nzoC1 ILE 17 HD13 -0.08 0.00 -0.03 -0.04 0.88 0.74 2nzoC1 VAL 18 H -0.05 0.88 0.55 -0.55 8.24 9.06 2nzoC1 VAL 18 HA -0.03 0.14 1.02 -0.75 4.13 4.50 2nzoC1 VAL 18 HB -0.02 -0.02 0.12 -0.04 2.12 2.16 2nzoC1 VAL 18 HG13 -0.05 0.04 -0.06 -0.04 0.97 0.87 2nzoC1 VAL 18 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.76 2nzoC1 LYS 19 H -0.01 0.28 0.27 -0.55 8.42 8.41 2nzoC1 LYS 19 HA 0.00 0.10 0.48 -0.75 4.32 4.15 2nzoC1 LYS 19 HB2 0.01 0.10 -0.05 -0.04 1.87 1.88 2nzoC1 LYS 19 HB3 0.03 -0.08 0.02 -0.04 1.79 1.72 2nzoC1 LYS 19 HG2 0.02 0.03 -0.17 -0.04 1.46 1.30 2nzoC1 LYS 19 HG3 0.01 0.03 0.07 -0.04 1.46 1.53 2nzoC1 LYS 19 HD2 0.02 0.01 -0.03 -0.04 1.69 1.64 2nzoC1 LYS 19 HD3 0.04 -0.03 -0.10 -0.04 1.68 1.55 2nzoC1 LYS 19 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 2nzoC1 LYS 19 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 2nzoC1 ALA 20 H 0.01 0.27 0.17 -0.55 8.40 8.30 2nzoC1 ALA 20 HA 0.01 0.37 0.86 -0.75 4.34 4.83 2nzoC1 ALA 20 HB3 0.00 0.00 -0.00 -0.04 1.41 1.37 2nzoC1 GLU 21 H 0.00 0.59 0.23 -0.55 8.60 8.87 2nzoC1 GLU 21 HA 0.00 0.06 0.82 -0.75 4.29 4.42 2nzoC1 GLU 21 HB2 0.01 0.04 -0.13 -0.04 2.09 1.97 2nzoC1 GLU 21 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.95 2nzoC1 GLU 21 HG2 -0.02 0.17 -0.20 -0.04 2.34 2.25 2nzoC1 GLU 21 HG3 -0.01 -0.06 0.08 -0.04 2.34 2.31 2nzoC1 GLU 22 H 0.00 0.11 0.17 -0.55 8.60 8.35 2nzoC1 GLU 22 HA 0.03 0.08 0.56 -0.75 4.29 4.20 2nzoC1 GLU 22 HB2 0.01 -0.02 0.19 -0.04 2.09 2.23 2nzoC1 GLU 22 HB3 -0.01 0.00 0.15 -0.04 1.99 2.09 2nzoC1 GLU 22 HG2 0.01 0.00 0.04 -0.04 2.34 2.35 2nzoC1 GLU 22 HG3 0.02 0.03 0.00 -0.04 2.34 2.34 2nzoC1 PHE 23 H 0.12 0.63 0.36 -0.55 8.34 8.90 2nzoC1 PHE 23 HA -0.10 0.21 0.54 -0.75 4.62 4.52 2nzoC1 PHE 23 HB2 -0.15 -0.08 -0.21 -0.04 3.15 2.66 2nzoC1 PHE 23 HB3 -0.07 -0.12 0.11 -0.04 3.06 2.94 2nzoC1 PHE 23 HD2 -0.21 -0.04 -0.04 -0.04 7.28 6.95 2nzoC1 PHE 23 HE2 -0.11 -0.01 -0.07 -0.04 7.38 7.15 2nzoC1 PHE 23 HZ 0.01 0.14 0.02 -0.04 7.32 7.45 2nzoC1 PRO 29 HA 0.11 -0.01 -7.90 -0.51 4.44 -3.86 2nzoC1 PRO 29 HB2 0.04 -0.06 -0.13 -0.04 2.28 2.09 2nzoC1 PRO 29 HB3 0.05 0.02 -0.30 -0.04 2.02 1.74 2nzoC1 PRO 29 HG2 0.03 -0.00 0.02 -0.04 2.03 2.04 2nzoC1 PRO 29 HG3 0.04 0.01 0.08 -0.04 2.03 2.12 2nzoC1 PRO 29 HD2 0.03 -0.02 0.11 -0.04 3.68 3.76 2nzoC1 PRO 29 HD3 0.03 -0.01 0.10 -0.04 3.65 3.73 2nzoC1 ALA 30 H 0.14 0.28 0.41 -0.55 8.40 8.68 2nzoC1 ALA 30 HA 0.01 0.08 0.91 -0.75 4.34 4.59 2nzoC1 ALA 30 HB3 -0.15 0.02 -0.22 -0.04 1.41 1.01 2nzoC1 ILE 31 H -0.04 0.69 0.32 -0.55 8.25 8.66 2nzoC1 ILE 31 HA 0.03 0.12 0.89 -0.75 4.18 4.46 2nzoC1 ILE 31 HB -0.01 -0.01 0.04 -0.04 1.89 1.86 2nzoC1 ILE 31 HG12 0.03 -0.00 -0.11 -0.04 1.49 1.37 2nzoC1 ILE 31 HG13 0.03 -0.13 -0.48 -0.04 1.21 0.59 2nzoC1 ILE 31 HG23 -0.00 0.00 -0.28 -0.04 0.93 0.61 2nzoC1 ILE 31 HD13 0.06 0.03 -0.25 -0.04 0.88 0.67 2nzoC1 LYS 32 H -0.03 0.60 0.23 -0.55 8.42 8.67 2nzoC1 LYS 32 HA -0.21 0.18 0.84 -0.75 4.32 4.38 2nzoC1 LEU 33 H 0.12 0.68 0.49 -0.55 8.37 9.11 2nzoC1 LEU 33 HA 0.03 0.27 1.10 -0.75 4.35 5.00 2nzoC1 LEU 33 HB2 0.05 -0.07 0.07 -0.04 1.64 1.65 2nzoC1 LEU 33 HB3 0.00 0.01 0.00 -0.04 1.64 1.61 2nzoC1 LEU 33 HG -0.00 0.12 -0.14 -0.04 1.64 1.57 2nzoC1 LEU 33 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.74 2nzoC1 LEU 33 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.67 2nzoC1 VAL 34 H 0.02 0.58 0.36 -0.55 8.24 8.66 2nzoC1 VAL 34 HA 0.06 0.27 0.90 -0.75 4.13 4.61 2nzoC1 VAL 34 HB 0.02 -0.08 0.16 -0.04 2.12 2.18 2nzoC1 VAL 34 HG13 0.01 -0.00 -0.16 -0.04 0.97 0.78 2nzoC1 VAL 34 HG23 0.08 0.01 -0.15 -0.04 0.95 0.86 2nzoC1 ILE 35 H -0.01 0.63 0.27 -0.55 8.25 8.59 2nzoC1 ILE 35 HA -0.19 0.20 0.77 -0.75 4.18 4.21 2nzoC1 ILE 35 HB -0.30 0.04 -0.11 -0.04 1.89 1.48 2nzoC1 ILE 35 HG12 -0.10 0.01 -0.36 -0.04 1.49 1.00 2nzoC1 ILE 35 HG13 -0.02 -0.08 -0.44 -0.04 1.21 0.63 2nzoC1 ILE 35 HG23 -0.76 0.01 -0.53 -0.04 0.93 -0.40 2nzoC1 ILE 35 HD13 0.06 0.01 -0.28 -0.04 0.88 0.62 2nzoC1 ASP 36 H -0.21 0.69 0.25 -0.55 8.40 8.59 2nzoC1 ASP 36 HA -0.07 0.11 0.67 -0.75 4.63 4.58 2nzoC1 ASP 36 HB2 -0.06 0.04 0.08 -0.04 2.71 2.73 2nzoC1 ASP 36 HB3 -0.10 0.02 0.24 -0.04 2.70 2.82 2nzoC1 PHE 37 H 0.09 0.69 0.08 -0.55 8.34 8.64 2nzoC1 PHE 37 HA -0.01 0.11 0.86 -0.75 4.62 4.82 2nzoC1 PHE 37 HB2 -0.02 0.32 -0.02 -0.04 3.15 3.39 2nzoC1 PHE 37 HB3 -0.02 -0.05 0.12 -0.04 3.06 3.06 2nzoC1 PHE 37 HD2 -0.02 0.17 -0.18 -0.04 7.28 7.21 2nzoC1 PHE 37 HE2 -0.02 0.04 -0.35 -0.04 7.38 7.01 2nzoC1 PHE 37 HZ -0.02 -0.05 -0.33 -0.04 7.32 6.87 2nzoC1 GLY 38 H 0.03 -0.01 -0.37 -0.55 8.43 7.53 2nzoC1 GLY 38 HA2 0.02 0.02 0.26 -0.51 4.01 3.79 2nzoC1 GLY 38 HA3 0.05 0.32 0.45 -0.51 4.01 4.31 2nzoC1 THR 39 H 0.02 0.19 0.14 -0.55 8.28 8.08 2nzoC1 THR 39 HA 0.02 0.07 0.25 -0.75 4.39 3.97 2nzoC1 THR 39 HB 0.01 0.08 -0.06 -0.04 4.32 4.30 2nzoC1 THR 39 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 2nzoC1 GLU 40 H 0.02 0.09 -0.06 -0.55 8.60 8.10 2nzoC1 GLU 40 HA 0.01 0.10 0.46 -0.75 4.29 4.10 2nzoC1 ILE 41 H 0.04 0.04 -0.51 -0.55 8.25 7.27 2nzoC1 ILE 41 HA 0.00 0.17 0.76 -0.75 4.18 4.36 2nzoC1 ILE 41 HB 0.10 0.13 -0.07 -0.04 1.89 2.02 2nzoC1 ILE 41 HG12 -0.06 0.00 -0.10 -0.04 1.49 1.30 2nzoC1 ILE 41 HG13 -0.00 -0.18 -0.43 -0.04 1.21 0.56 2nzoC1 ILE 41 HG23 -0.08 0.00 -0.08 -0.04 0.93 0.73 2nzoC1 ILE 41 HD13 -0.01 0.02 0.01 -0.04 0.88 0.86 2nzoC1 GLY 42 H 0.06 0.58 -0.00 -0.55 8.43 8.52 2nzoC1 GLY 42 HA2 0.04 -0.06 0.28 -0.51 4.01 3.76 2nzoC1 GLY 42 HA3 0.04 0.08 0.39 -0.51 4.01 4.02 2nzoC1 ILE 43 H 0.04 0.08 0.17 -0.55 8.25 7.99 2nzoC1 ILE 43 HA 0.06 0.25 0.78 -0.75 4.18 4.52 2nzoC1 ILE 43 HB 0.02 -0.03 0.13 -0.04 1.89 1.98 2nzoC1 ILE 43 HG12 0.00 -0.00 -0.08 -0.04 1.49 1.37 2nzoC1 ILE 43 HG13 -0.01 0.06 -0.17 -0.04 1.21 1.05 2nzoC1 ILE 43 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 2nzoC1 ILE 43 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.76 2nzoC1 LYS 44 H 0.11 0.43 0.37 -0.55 8.42 8.78 2nzoC1 LYS 44 HA 0.06 0.15 0.73 -0.75 4.32 4.51 2nzoC1 LYS 44 HB2 0.41 -0.07 -0.11 -0.04 1.87 2.06 2nzoC1 LYS 44 HB3 0.10 0.00 0.04 -0.04 1.79 1.89 2nzoC1 LYS 44 HG2 0.25 0.02 -0.59 -0.04 1.46 1.11 2nzoC1 LYS 44 HG3 -0.02 -0.03 -0.16 -0.04 1.46 1.21 2nzoC1 LYS 44 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 2nzoC1 LYS 44 HD3 0.03 0.15 0.06 -0.04 1.68 1.89 2nzoC1 LYS 44 HE2 0.00 0.09 -0.13 -0.04 2.99 2.92 2nzoC1 LYS 44 HE3 -0.08 -0.05 -0.03 -0.04 2.99 2.79 2nzoC1 GLN 45 H 0.02 0.19 0.24 -0.55 8.47 8.36 2nzoC1 GLN 45 HA 0.10 0.33 1.01 -0.75 4.36 5.05 2nzoC1 GLN 45 HB2 -0.20 0.22 0.25 -0.04 2.15 2.39 2nzoC1 GLN 45 HB3 -0.06 -0.02 0.13 -0.04 2.02 2.03 2nzoC1 GLN 45 HG2 0.07 0.02 -0.01 -0.04 2.40 2.43 2nzoC1 GLN 45 HG3 -0.02 -0.09 -0.08 -0.04 2.39 2.17 2nzoC1 GLN 45 HE21 -0.06 -0.02 -0.00 -0.04 6.97 6.85 2nzoC1 GLN 45 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 2nzoC1 SER 46 H 0.23 0.53 0.41 -0.55 8.46 9.07 2nzoC1 SER 46 HA 0.13 0.03 0.81 -0.75 4.49 4.71 2nzoC1 SER 46 HB2 0.12 0.03 -0.28 -0.04 3.95 3.78 2nzoC1 SER 46 HB3 0.08 -0.07 -0.03 -0.04 3.93 3.88 2nzoC1 SER 47 H 0.13 0.22 0.17 -0.55 8.46 8.43 2nzoC1 SER 47 HA -0.06 0.25 0.97 -0.75 4.49 4.90 2nzoC1 SER 47 HB2 0.05 0.01 0.02 -0.04 3.95 3.98 2nzoC1 SER 47 HB3 -0.03 0.01 0.18 -0.04 3.93 4.04 2nzoC1 ALA 48 H -0.04 0.60 0.19 -0.55 8.40 8.60 2nzoC1 ALA 48 HA -0.01 0.17 0.80 -0.75 4.34 4.55 2nzoC1 ALA 48 HB3 -0.03 0.02 -0.00 -0.04 1.41 1.35 2nzoC1 GLN 49 H -0.01 0.23 0.11 -0.55 8.47 8.25 2nzoC1 GLN 49 HA -0.00 0.15 0.86 -0.75 4.36 4.62 2nzoC1 GLN 49 HB2 0.01 -0.01 0.22 -0.04 2.15 2.33 2nzoC1 GLN 49 HB3 0.01 0.11 0.20 -0.04 2.02 2.30 2nzoC1 GLN 49 HG2 -0.03 0.04 -0.05 -0.04 2.40 2.33 2nzoC1 GLN 49 HG3 -0.01 -0.02 0.07 -0.04 2.39 2.38 2nzoC1 GLN 49 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.91 2nzoC1 GLN 49 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.58 2nzoC1 ILE 50 H 0.02 0.33 -0.12 -0.55 8.25 7.92 2nzoC1 ILE 50 HA 0.12 0.22 0.76 -0.75 4.18 4.52 2nzoC1 ILE 50 HB -0.02 0.00 0.07 -0.04 1.89 1.90 2nzoC1 ILE 50 HG12 -0.04 0.04 -0.13 -0.04 1.49 1.32 2nzoC1 ILE 50 HG13 0.01 0.02 -0.15 -0.04 1.21 1.06 2nzoC1 ILE 50 HG23 -0.07 -0.01 -0.30 -0.04 0.93 0.51 2nzoC1 ILE 50 HD13 -0.20 0.00 -0.11 -0.04 0.88 0.54 2nzoC1 THR 51 H 0.06 0.23 -0.22 -0.55 8.28 7.80 2nzoC1 THR 51 HA 0.09 0.25 0.38 -0.75 4.39 4.35 2nzoC1 THR 51 HB 0.04 0.03 0.00 -0.04 4.32 4.35 2nzoC1 THR 51 HG23 0.05 -0.02 -0.25 -0.04 1.22 0.96 2nzoC1 LYS 52 H 0.07 0.13 -0.09 -0.55 8.42 7.97 2nzoC1 LYS 52 HA 0.02 0.07 0.41 -0.75 4.32 4.06 2nzoC1 LYS 52 HB2 0.03 0.21 0.15 -0.04 1.87 2.22 2nzoC1 LYS 52 HB3 0.02 -0.07 0.07 -0.04 1.79 1.78 2nzoC1 LYS 52 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 2nzoC1 LYS 52 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 2nzoC1 LYS 52 HD2 0.00 -0.01 -0.08 -0.04 1.69 1.56 2nzoC1 LYS 52 HD3 0.01 0.01 -0.15 -0.04 1.68 1.51 2nzoC1 LYS 52 HE2 -0.00 -0.04 -0.10 -0.04 2.99 2.79 2nzoC1 LYS 52 HE3 -0.02 0.03 -0.15 -0.04 2.99 2.80 2nzoC1 ARG 53 H 0.04 0.06 -0.20 -0.55 8.46 7.81 2nzoC1 ARG 53 HA -0.14 0.24 0.85 -0.75 4.34 4.54 2nzoC1 ARG 53 HB2 -0.44 0.07 0.06 -0.04 1.90 1.55 2nzoC1 ARG 53 HB3 -0.47 -0.02 0.08 -0.04 1.80 1.36 2nzoC1 ARG 53 HG2 -0.10 0.05 -0.15 -0.04 1.67 1.42 2nzoC1 ARG 53 HG3 -0.05 -0.11 -0.13 -0.04 1.67 1.34 2nzoC1 ARG 53 HD2 -0.10 0.11 0.03 -0.04 3.22 3.22 2nzoC1 ARG 53 HD3 -0.12 -0.02 -0.02 -0.04 3.22 3.02 2nzoC1 TYR 54 H 0.11 0.24 -0.09 -0.55 8.29 8.00 2nzoC1 TYR 54 HA 0.00 0.15 0.90 -0.75 4.56 4.86 2nzoC1 TYR 54 HB2 0.01 0.23 0.07 -0.04 3.06 3.32 2nzoC1 TYR 54 HB3 0.00 -0.02 -0.12 -0.04 2.98 2.80 2nzoC1 TYR 54 HD2 0.00 0.04 -0.03 -0.04 7.15 7.12 2nzoC1 TYR 54 HE2 0.01 0.12 -0.04 -0.04 6.85 6.90 2nzoC1 LYS 55 H 0.10 0.17 0.15 -0.55 8.42 8.28 2nzoC1 LYS 55 HA 0.05 0.24 0.74 -0.75 4.32 4.59 2nzoC1 LYS 55 HB2 0.04 -0.09 0.10 -0.04 1.87 1.87 2nzoC1 LYS 55 HB3 0.03 -0.06 0.06 -0.04 1.79 1.78 2nzoC1 LYS 55 HG2 0.02 0.08 -0.01 -0.04 1.46 1.50 2nzoC1 LYS 55 HG3 0.02 0.05 -0.13 -0.04 1.46 1.35 2nzoC1 LYS 55 HD2 0.00 0.06 -0.03 -0.04 1.69 1.68 2nzoC1 LYS 55 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 2nzoC1 LYS 55 HE2 0.01 -0.10 0.01 -0.04 2.99 2.87 2nzoC1 LYS 55 HE3 0.01 0.03 0.01 -0.04 2.99 3.01 2nzoC1 PRO 56 HA 0.02 0.06 0.43 -0.51 4.44 4.44 2nzoC1 PRO 56 HB2 0.02 0.01 0.06 -0.04 2.28 2.32 2nzoC1 PRO 56 HB3 0.01 0.20 -0.05 -0.04 2.02 2.13 2nzoC1 PRO 56 HG2 0.02 0.01 0.07 -0.04 2.03 2.08 2nzoC1 PRO 56 HG3 0.02 -0.01 -0.13 -0.04 2.03 1.87 2nzoC1 PRO 56 HD2 0.03 0.13 0.20 -0.04 3.68 4.00 2nzoC1 PRO 56 HD3 0.04 0.21 0.03 -0.04 3.65 3.88 2nzoC1 GLU 57 H 0.02 0.11 -0.22 -0.55 8.60 7.97 2nzoC1 GLU 57 HA 0.01 0.10 0.40 -0.75 4.29 4.05 2nzoC1 GLU 57 HB2 0.01 0.02 0.01 -0.04 2.09 2.10 2nzoC1 GLU 57 HB3 0.01 0.06 0.09 -0.04 1.99 2.10 2nzoC1 GLU 57 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 2nzoC1 GLU 57 HG3 0.01 -0.00 0.01 -0.04 2.34 2.31 2nzoC1 GLY 58 H 0.04 0.19 -0.25 -0.55 8.43 7.87 2nzoC1 GLY 58 HA2 0.04 0.13 0.58 -0.51 4.01 4.25 2nzoC1 GLY 58 HA3 0.06 -0.02 0.31 -0.51 4.01 3.86 2nzoC1 LEU 59 H 0.04 0.25 -0.38 -0.55 8.37 7.73 2nzoC1 LEU 59 HA 0.02 0.15 0.59 -0.75 4.35 4.36 2nzoC1 LEU 59 HB2 0.01 0.08 0.06 -0.04 1.64 1.75 2nzoC1 LEU 59 HB3 -0.03 -0.07 -0.05 -0.04 1.64 1.45 2nzoC1 LEU 59 HG 0.09 0.08 -0.23 -0.04 1.64 1.54 2nzoC1 LEU 59 HD13 -0.00 -0.03 -0.27 -0.04 0.93 0.58 2nzoC1 LEU 59 HD23 -0.18 0.01 -0.11 -0.04 0.89 0.57 2nzoC1 ILE 60 H 0.01 0.19 -0.10 -0.55 8.25 7.79 2nzoC1 ILE 60 HA -0.01 0.03 0.34 -0.75 4.18 3.79 2nzoC1 ILE 60 HB 0.00 0.05 0.09 -0.04 1.89 1.99 2nzoC1 ILE 60 HG12 -0.00 0.04 -0.07 -0.04 1.49 1.41 2nzoC1 ILE 60 HG13 -0.01 -0.04 -0.29 -0.04 1.21 0.83 2nzoC1 ILE 60 HG23 -0.01 -0.01 -0.16 -0.04 0.93 0.72 2nzoC1 ILE 60 HD13 0.00 -0.08 -0.03 -0.04 0.88 0.73 2nzoC1 ASN 61 H -0.02 0.53 0.28 -0.55 8.53 8.77 2nzoC1 ASN 61 HA -0.03 0.02 0.31 -0.75 4.76 4.30 2nzoC1 ASN 61 HB2 -0.01 0.18 0.15 -0.04 2.88 3.17 2nzoC1 ASN 61 HB3 -0.01 -0.06 0.22 -0.04 2.79 2.90 2nzoC1 ASN 61 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 2nzoC1 ASN 61 HD22 -0.00 0.05 -0.08 -0.04 7.74 7.67 2nzoC1 LYS 62 H -0.03 0.34 -0.19 -0.55 8.42 7.99 2nzoC1 LYS 62 HA -0.01 0.07 0.57 -0.75 4.32 4.20 2nzoC1 LYS 62 HB2 0.00 0.10 -0.05 -0.04 1.87 1.87 2nzoC1 LYS 62 HB3 -0.03 0.09 0.17 -0.04 1.79 1.98 2nzoC1 LYS 62 HG2 -0.03 -0.03 -0.34 -0.04 1.46 1.02 2nzoC1 LYS 62 HG3 0.00 -0.00 -0.02 -0.04 1.46 1.40 2nzoC1 LYS 62 HD2 0.05 0.08 -0.01 -0.04 1.69 1.77 2nzoC1 LYS 62 HD3 -0.03 -0.07 -0.02 -0.04 1.68 1.52 2nzoC1 LYS 62 HE2 -0.01 -0.09 -0.07 -0.04 2.99 2.79 2nzoC1 LYS 62 HE3 -0.05 0.01 -0.11 -0.04 2.99 2.79 2nzoC1 GLN 63 H -0.02 0.18 0.20 -0.55 8.47 8.29 2nzoC1 GLN 63 HA -0.06 0.13 0.69 -0.75 4.36 4.37 2nzoC1 GLN 63 HB2 -0.01 -0.00 0.20 -0.04 2.15 2.30 2nzoC1 GLN 63 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 2nzoC1 GLN 63 HG2 -0.03 -0.05 -0.12 -0.04 2.40 2.15 2nzoC1 GLN 63 HG3 -0.03 0.01 -0.06 -0.04 2.39 2.27 2nzoC1 GLN 63 HE21 -0.01 -0.07 -0.02 -0.04 6.97 6.84 2nzoC1 GLN 63 HE22 -0.02 -0.08 -0.03 -0.04 7.69 7.52 2nzoC1 VAL 64 H -0.06 0.65 0.44 -0.55 8.24 8.72 2nzoC1 VAL 64 HA -0.01 0.36 0.94 -0.75 4.13 4.67 2nzoC1 VAL 64 HB -0.01 -0.10 0.09 -0.04 2.12 2.06 2nzoC1 VAL 64 HG13 -0.07 0.02 -0.16 -0.04 0.97 0.72 2nzoC1 VAL 64 HG23 -0.07 0.00 -0.10 -0.04 0.95 0.74 2nzoC1 ILE 65 H 0.02 0.23 0.18 -0.55 8.25 8.13 2nzoC1 ILE 65 HA 0.08 0.31 0.87 -0.75 4.18 4.68 2nzoC1 ILE 65 HB 0.03 -0.05 0.06 -0.04 1.89 1.89 2nzoC1 ILE 65 HG12 0.02 0.13 -0.49 -0.04 1.49 1.11 2nzoC1 ILE 65 HG13 0.03 -0.06 -0.34 -0.04 1.21 0.80 2nzoC1 ILE 65 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.71 2nzoC1 ILE 65 HD13 0.03 0.04 -0.31 -0.04 0.88 0.60 2nzoC1 ALA 66 H 0.07 0.60 0.27 -0.55 8.40 8.80 2nzoC1 ALA 66 HA 0.01 0.29 1.09 -0.75 4.34 4.98 2nzoC1 ALA 66 HB3 0.16 -0.01 -0.35 -0.04 1.41 1.16 2nzoC1 VAL 67 H -0.12 0.58 0.29 -0.55 8.24 8.45 2nzoC1 VAL 67 HA -0.31 0.20 0.87 -0.75 4.13 4.14 2nzoC1 VAL 67 HB -0.56 -0.05 0.21 -0.04 2.12 1.68 2nzoC1 VAL 67 HG13 -1.15 -0.01 -0.11 -0.04 0.97 -0.35 2nzoC1 VAL 67 HG23 -0.22 0.01 -0.02 -0.04 0.95 0.67 2nzoC1 VAL 68 H -0.31 0.66 0.37 -0.55 8.24 8.40 2nzoC1 VAL 68 HA -0.27 0.12 0.68 -0.75 4.13 3.90 2nzoC1 VAL 68 HB -0.34 0.05 0.02 -0.04 2.12 1.80 2nzoC1 VAL 68 HG13 -0.82 0.01 -0.12 -0.04 0.97 0.01 2nzoC1 VAL 68 HG23 -0.24 0.06 0.03 -0.04 0.95 0.76 2nzoC1 ASN 69 H -0.25 0.07 0.17 -0.55 8.53 7.98 2nzoC1 ASN 69 HA -0.07 0.19 0.45 -0.75 4.76 4.57 2nzoC1 ASN 69 HB2 -0.05 0.03 0.21 -0.04 2.88 3.03 2nzoC1 ASN 69 HB3 -0.11 -0.02 0.15 -0.04 2.79 2.77 2nzoC1 ASN 69 HD21 -0.10 0.49 0.19 -0.04 7.03 7.57 2nzoC1 ASN 69 HD22 -0.06 -0.04 0.08 -0.04 7.74 7.68 2nzoC1 PHE 70 H -0.00 0.29 -0.70 -0.55 8.34 7.38 2nzoC1 PHE 70 HA -0.05 0.12 0.70 -0.75 4.62 4.64 2nzoC1 PHE 70 HB2 -0.05 0.04 -0.10 -0.04 3.15 3.00 2nzoC1 PHE 70 HB3 -0.04 0.08 -0.18 -0.04 3.06 2.89 2nzoC1 PHE 70 HD2 -0.04 0.06 -0.10 -0.04 7.28 7.17 2nzoC1 PHE 70 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.25 2nzoC1 PHE 70 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.20 2nzoC1 PRO 71 HA 0.01 0.13 0.66 -0.51 4.44 4.74 2nzoC1 PRO 71 HB2 -0.03 0.05 0.05 -0.04 2.28 2.32 2nzoC1 PRO 71 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 2nzoC1 PRO 71 HG2 -0.09 0.01 0.13 -0.04 2.03 2.03 2nzoC1 PRO 71 HG3 -0.05 -0.01 0.09 -0.04 2.03 2.02 2nzoC1 PRO 71 HD2 -0.14 0.02 0.18 -0.04 3.68 3.71 2nzoC1 PRO 71 HD3 0.04 0.16 0.19 -0.04 3.65 4.00 2nzoC1 PRO 72 HA -0.00 0.18 0.38 -0.51 4.44 4.49 2nzoC1 PRO 72 HB2 -0.02 -0.07 -0.04 -0.04 2.28 2.11 2nzoC1 PRO 72 HB3 -0.04 -0.03 -0.03 -0.04 2.02 1.88 2nzoC1 PRO 72 HG2 -0.02 -0.04 0.08 -0.04 2.03 2.01 2nzoC1 PRO 72 HG3 -0.02 0.09 0.14 -0.04 2.03 2.20 2nzoC1 PRO 72 HD2 -0.01 -0.01 0.22 -0.04 3.68 3.85 2nzoC1 PRO 72 HD3 0.01 0.42 0.37 -0.04 3.65 4.40 2nzoC1 ARG 73 H -0.02 0.55 0.28 -0.55 8.46 8.72 2nzoC1 ARG 73 HA -0.02 0.08 0.70 -0.75 4.34 4.35 2nzoC1 ARG 73 HB2 -0.02 0.16 -0.06 -0.04 1.90 1.93 2nzoC1 ARG 73 HB3 -0.01 -0.02 0.06 -0.04 1.80 1.80 2nzoC1 ARG 73 HG2 -0.00 -0.01 -0.33 -0.04 1.67 1.29 2nzoC1 ARG 73 HG3 -0.02 0.00 0.01 -0.04 1.67 1.63 2nzoC1 ARG 73 HD2 -0.02 0.04 -0.04 -0.04 3.22 3.15 2nzoC1 ARG 73 HD3 -0.01 -0.05 -0.10 -0.04 3.22 3.03 2nzoC1 ARG 74 H -0.00 0.17 0.09 -0.55 8.46 8.16 2nzoC1 ARG 74 HA 0.01 0.42 0.88 -0.75 4.34 4.89 2nzoC1 ARG 74 HB2 0.02 0.01 0.09 -0.04 1.90 1.98 2nzoC1 ARG 74 HB3 0.04 -0.17 -0.14 -0.04 1.80 1.49 2nzoC1 ARG 74 HG2 -0.03 0.03 -0.39 -0.04 1.67 1.24 2nzoC1 ARG 74 HG3 -0.01 0.03 -0.16 -0.04 1.67 1.48 2nzoC1 ARG 74 HD2 0.01 0.01 -0.11 -0.04 3.22 3.09 2nzoC1 ARG 74 HD3 0.02 -0.02 -0.30 -0.04 3.22 2.88 2nzoC1 ILE 75 H 0.09 0.52 0.25 -0.55 8.25 8.56 2nzoC1 ILE 75 HA 0.02 0.14 0.87 -0.75 4.18 4.45 2nzoC1 ILE 75 HB -0.06 -0.01 0.16 -0.04 1.89 1.95 2nzoC1 ILE 75 HG12 -0.05 0.03 -0.01 -0.04 1.49 1.42 2nzoC1 ILE 75 HG13 -0.01 0.03 -0.13 -0.04 1.21 1.06 2nzoC1 ILE 75 HG23 -0.17 0.01 -0.12 -0.04 0.93 0.60 2nzoC1 ILE 75 HD13 0.02 0.03 0.02 -0.04 0.88 0.91 2nzoC1 ALA 76 H 0.08 0.22 0.07 -0.55 8.40 8.22 2nzoC1 ALA 76 HA 0.13 0.04 0.22 -0.75 4.34 3.97 2nzoC1 ALA 76 HB3 0.36 0.04 0.00 -0.04 1.41 1.77 2nzoC1 GLY 77 H 0.10 0.10 -0.31 -0.55 8.43 7.77 2nzoC1 GLY 77 HA2 0.08 0.01 0.13 -0.51 4.01 3.72 2nzoC1 GLY 77 HA3 0.10 0.09 0.38 -0.51 4.01 4.07 2nzoC1 PHE 78 H 0.24 0.16 -0.51 -0.55 8.34 7.67 2nzoC1 PHE 78 HA 0.07 0.15 0.77 -0.75 4.62 4.85 2nzoC1 PHE 78 HB2 0.24 0.08 -0.10 -0.04 3.15 3.33 2nzoC1 PHE 78 HB3 0.08 0.21 0.05 -0.04 3.06 3.36 2nzoC1 PHE 78 HD2 0.01 -0.02 -0.12 -0.04 7.28 7.11 2nzoC1 PHE 78 HE2 0.01 -0.06 -0.33 -0.04 7.38 6.96 2nzoC1 PHE 78 HZ 0.03 0.02 -0.03 -0.04 7.32 7.29 2nzoC1 LYS 79 H -0.46 0.18 0.02 -0.55 8.42 7.61 2nzoC1 LYS 79 HA -0.17 0.12 0.51 -0.75 4.32 4.03 2nzoC1 LYS 79 HB2 -0.16 -0.01 0.02 -0.04 1.87 1.68 2nzoC1 LYS 79 HB3 -0.25 -0.01 0.12 -0.04 1.79 1.61 2nzoC1 LYS 79 HG2 -0.11 0.05 -0.22 -0.04 1.46 1.14 2nzoC1 LYS 79 HG3 -0.08 -0.01 -0.17 -0.04 1.46 1.15 2nzoC1 LYS 79 HD2 -0.05 0.01 -0.09 -0.04 1.69 1.52 2nzoC1 LYS 79 HD3 -0.07 -0.02 -0.05 -0.04 1.68 1.50 2nzoC1 LYS 79 HE2 -0.07 -0.03 -0.02 -0.04 2.99 2.82 2nzoC1 LYS 79 HE3 -0.05 0.05 -0.04 -0.04 2.99 2.91 2nzoC1 SER 80 H -0.09 0.55 0.37 -0.55 8.46 8.74 2nzoC1 SER 80 HA -0.05 0.04 0.57 -0.75 4.49 4.30 2nzoC1 SER 80 HB2 0.13 -0.04 0.13 -0.04 3.95 4.13 2nzoC1 SER 80 HB3 0.03 0.14 0.28 -0.04 3.93 4.33 2nzoC1 GLU 81 H -0.01 0.80 0.35 -0.55 8.60 9.19 2nzoC1 GLU 81 HA -0.01 0.11 0.65 -0.75 4.29 4.29 2nzoC1 GLU 81 HB2 0.00 -0.04 0.19 -0.04 2.09 2.20 2nzoC1 GLU 81 HB3 -0.02 0.07 0.20 -0.04 1.99 2.20 2nzoC1 GLU 81 HG2 -0.06 -0.00 -0.09 -0.04 2.34 2.16 2nzoC1 GLU 81 HG3 -0.10 0.09 -0.16 -0.04 2.34 2.12 2nzoC1 VAL 82 H 0.04 0.17 -0.04 -0.55 8.24 7.86 2nzoC1 VAL 82 HA -0.04 0.32 0.76 -0.75 4.13 4.41 2nzoC1 VAL 82 HB 0.07 -0.05 -0.25 -0.04 2.12 1.86 2nzoC1 VAL 82 HG13 0.21 -0.04 -0.39 -0.04 0.97 0.71 2nzoC1 VAL 82 HG23 -0.22 0.05 -0.20 -0.04 0.95 0.53 2nzoC1 LEU 83 H -0.03 0.69 0.25 -0.55 8.37 8.73 2nzoC1 LEU 83 HA 0.07 0.11 0.88 -0.75 4.35 4.66 2nzoC1 LEU 83 HB2 0.26 0.05 0.03 -0.04 1.64 1.94 2nzoC1 LEU 83 HB3 0.04 -0.06 0.21 -0.04 1.64 1.80 2nzoC1 LEU 83 HG 0.07 0.04 -0.40 -0.04 1.64 1.31 2nzoC1 LEU 83 HD13 0.09 0.00 -0.00 -0.04 0.93 0.98 2nzoC1 LEU 83 HD23 0.22 -0.01 -0.05 -0.04 0.89 1.02 2nzoC1 VAL 84 H 0.04 0.16 0.10 -0.55 8.24 8.00 2nzoC1 VAL 84 HA 0.04 0.20 0.61 -0.75 4.13 4.23 2nzoC1 VAL 84 HB 0.01 -0.07 0.04 -0.04 2.12 2.06 2nzoC1 VAL 84 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.79 2nzoC1 VAL 84 HG23 0.07 0.01 -0.21 -0.04 0.95 0.78 2nzoC1 LEU 85 H 0.02 0.73 0.41 -0.55 8.37 8.99 2nzoC1 LEU 85 HA 0.03 0.10 0.60 -0.75 4.35 4.32 2nzoC1 LEU 85 HB2 0.02 -0.03 0.05 -0.04 1.64 1.65 2nzoC1 LEU 85 HB3 0.03 0.00 -0.01 -0.04 1.64 1.62 2nzoC1 LEU 85 HG 0.01 0.09 -0.00 -0.04 1.64 1.70 2nzoC1 LEU 85 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.74 2nzoC1 LEU 85 HD23 0.03 -0.00 -0.16 -0.04 0.89 0.72 2nzoC1 GLY 86 H 0.03 0.29 0.21 -0.55 8.43 8.41 2nzoC1 GLY 86 HA2 0.03 -0.00 0.52 -0.51 4.01 4.05 2nzoC1 GLY 86 HA3 0.03 0.03 0.21 -0.51 4.01 3.78 2nzoC1 GLY 87 H 0.04 0.47 0.22 -0.55 8.43 8.62 2nzoC1 GLY 87 HA2 0.03 0.07 0.71 -0.51 4.01 4.32 2nzoC1 GLY 87 HA3 0.03 0.02 0.32 -0.51 4.01 3.88 2nzoC1 ILE 88 H 0.03 0.18 0.07 -0.55 8.25 7.97 2nzoC1 ILE 88 HA 0.03 0.37 0.86 -0.75 4.18 4.69 2nzoC1 ILE 88 HB 0.02 -0.05 0.22 -0.04 1.89 2.05 2nzoC1 ILE 88 HG12 0.03 0.09 -0.04 -0.04 1.49 1.52 2nzoC1 ILE 88 HG13 0.03 0.01 -0.16 -0.04 1.21 1.05 2nzoC1 ILE 88 HG23 0.02 0.02 0.02 -0.04 0.93 0.95 2nzoC1 ILE 88 HD13 0.03 -0.02 0.02 -0.04 0.88 0.87 2nzoC1 PRO 89 HA 0.01 0.10 0.49 -0.51 4.44 4.54 2nzoC1 PRO 89 HB2 0.01 0.03 -0.10 -0.04 2.28 2.18 2nzoC1 PRO 89 HB3 0.01 0.02 0.03 -0.04 2.02 2.04 2nzoC1 PRO 89 HG2 0.02 0.04 -0.16 -0.04 2.03 1.89 2nzoC1 PRO 89 HG3 0.02 0.00 -0.16 -0.04 2.03 1.85 2nzoC1 PRO 89 HD2 0.03 0.08 -0.18 -0.04 3.68 3.56 2nzoC1 PRO 89 HD3 0.04 0.33 -0.23 -0.04 3.65 3.75 2nzoC1 GLY 90 H 0.02 0.30 -0.24 -0.55 8.43 7.96 2nzoC1 GLY 90 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 2nzoC1 GLY 90 HA3 0.01 0.09 0.29 -0.51 4.01 3.89 2nzoC1 GLN 91 H 0.01 0.13 0.12 -0.55 8.47 8.18 2nzoC1 GLN 91 HA 0.01 0.03 0.50 -0.75 4.36 4.15 2nzoC1 GLY 92 H 0.02 0.14 0.22 -0.55 8.43 8.27 2nzoC1 GLY 92 HA2 0.02 0.02 0.35 -0.51 4.01 3.88 2nzoC1 GLY 92 HA3 0.02 0.07 0.39 -0.51 4.01 3.97 2nzoC1 ASP 93 H 0.02 0.37 -0.27 -0.55 8.40 7.98 2nzoC1 ASP 93 HA 0.04 0.08 0.79 -0.75 4.63 4.79 2nzoC1 ASP 93 HB2 0.02 0.06 -0.27 -0.04 2.71 2.48 2nzoC1 ASP 93 HB3 0.02 -0.07 -0.07 -0.04 2.70 2.54 2nzoC1 VAL 94 H 0.08 0.20 0.18 -0.55 8.24 8.14 2nzoC1 VAL 94 HA 0.06 0.36 0.84 -0.75 4.13 4.64 2nzoC1 VAL 94 HB 0.12 -0.09 0.02 -0.04 2.12 2.13 2nzoC1 VAL 94 HG13 0.06 -0.02 -0.30 -0.04 0.97 0.67 2nzoC1 VAL 94 HG23 0.04 -0.01 -0.24 -0.04 0.95 0.71 2nzoC1 VAL 95 H 0.08 0.68 0.18 -0.55 8.24 8.63 2nzoC1 VAL 95 HA 0.23 0.12 0.72 -0.75 4.13 4.45 2nzoC1 VAL 95 HB 0.06 -0.06 0.12 -0.04 2.12 2.20 2nzoC1 VAL 95 HG13 0.07 0.02 -0.13 -0.04 0.97 0.89 2nzoC1 VAL 95 HG23 0.03 -0.00 -0.08 -0.04 0.95 0.85 2nzoC1 LEU 96 H 0.32 0.14 0.02 -0.55 8.37 8.30 2nzoC1 LEU 96 HA 0.02 0.04 0.35 -0.75 4.35 4.00 2nzoC1 LEU 96 HB2 -0.03 -0.02 0.05 -0.04 1.64 1.61 2nzoC1 LEU 96 HB3 -0.06 0.19 0.01 -0.04 1.64 1.73 2nzoC1 LEU 96 HG -0.48 -0.06 -0.08 -0.04 1.64 0.98 2nzoC1 LEU 96 HD13 -0.52 0.00 -0.07 -0.04 0.93 0.30 2nzoC1 LEU 96 HD23 -0.11 -0.01 -0.16 -0.04 0.89 0.57 2nzoC1 LEU 97 H 0.02 0.49 0.40 -0.55 8.37 8.74 2nzoC1 LEU 97 HA 0.03 0.09 0.78 -0.75 4.35 4.49 2nzoC1 LEU 97 HB2 0.02 -0.00 0.05 -0.04 1.64 1.67 2nzoC1 LEU 97 HB3 0.03 0.00 0.00 -0.04 1.64 1.63 2nzoC1 LEU 97 HG 0.03 -0.02 -0.34 -0.04 1.64 1.27 2nzoC1 LEU 97 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 2nzoC1 LEU 97 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 2nzoC1 GLN 98 H 0.02 0.23 0.16 -0.55 8.47 8.34 2nzoC1 GLN 98 HA 0.01 0.17 0.54 -0.75 4.36 4.33 2nzoC1 GLN 98 HB2 0.01 0.08 0.10 -0.04 2.15 2.31 2nzoC1 GLN 98 HB3 0.02 0.05 -0.13 -0.04 2.02 1.92 2nzoC1 GLN 98 HG2 0.03 -0.08 -0.07 -0.04 2.40 2.24 2nzoC1 GLN 98 HG3 0.02 0.03 -0.27 -0.04 2.39 2.13 2nzoC1 GLN 98 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 2nzoC1 GLN 98 HE22 0.02 -0.06 -0.07 -0.04 7.69 7.54 2nzoC1 PRO 99 HA 0.02 0.03 0.63 -0.51 4.44 4.60 2nzoC1 PRO 99 HB2 0.01 0.27 0.06 -0.04 2.28 2.58 2nzoC1 PRO 99 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 2nzoC1 PRO 99 HG2 0.01 -0.00 0.06 -0.04 2.03 2.05 2nzoC1 PRO 99 HG3 0.02 0.02 -0.02 -0.04 2.03 2.01 2nzoC1 PRO 99 HD2 0.01 0.12 0.14 -0.04 3.68 3.91 2nzoC1 PRO 99 HD3 0.01 0.15 -0.04 -0.04 3.65 3.74 2nzoC1 ASP 100 H 0.01 0.08 0.11 -0.55 8.40 8.06 2nzoC1 ASP 100 HA 0.01 0.21 0.66 -0.75 4.63 4.76 2nzoC1 ASP 100 HB2 0.01 0.00 0.15 -0.04 2.71 2.83 2nzoC1 ASP 100 HB3 0.01 -0.00 0.09 -0.04 2.70 2.76 2nzoC1 GLN 101 H 0.01 0.24 -0.28 -0.55 8.47 7.89 2nzoC1 GLN 101 HA 0.01 0.13 0.34 -0.75 4.36 4.09 2nzoC1 GLN 101 HB2 0.01 0.03 0.11 -0.04 2.15 2.26 2nzoC1 GLN 101 HB3 0.01 0.08 -0.03 -0.04 2.02 2.03 2nzoC1 GLN 101 HG2 0.01 -0.12 -0.16 -0.04 2.40 2.09 2nzoC1 GLN 101 HG3 0.01 0.08 -0.28 -0.04 2.39 2.16 2nzoC1 GLN 101 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.87 2nzoC1 GLN 101 HE22 0.00 0.10 -0.03 -0.04 7.69 7.73 2nzoC1 PRO 102 HA 0.00 0.03 0.50 -0.51 4.44 4.47 2nzoC1 PRO 102 HB2 0.00 -0.01 0.06 -0.04 2.28 2.29 2nzoC1 PRO 102 HB3 -0.00 0.04 0.04 -0.04 2.02 2.07 2nzoC1 PRO 102 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 2nzoC1 PRO 102 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 2nzoC1 PRO 102 HD2 0.00 0.08 0.17 -0.04 3.68 3.90 2nzoC1 PRO 102 HD3 0.00 0.15 0.15 -0.04 3.65 3.91 2nzoC1 VAL 103 H 0.00 0.19 0.22 -0.55 8.24 8.10 2nzoC1 VAL 103 HA 0.01 0.18 0.67 -0.75 4.13 4.24 2nzoC1 VAL 103 HB 0.01 0.02 0.10 -0.04 2.12 2.21 2nzoC1 VAL 103 HG13 0.01 0.03 -0.12 -0.04 0.97 0.85 2nzoC1 VAL 103 HG23 0.02 0.02 -0.02 -0.04 0.95 0.92 2nzoC1 PRO 104 HA 0.00 0.01 0.44 -0.51 4.44 4.38 2nzoC1 PRO 104 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 2nzoC1 PRO 104 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 2nzoC1 PRO 104 HG2 0.01 0.04 0.07 -0.04 2.03 2.10 2nzoC1 PRO 104 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 2nzoC1 PRO 104 HD2 0.01 0.09 0.18 -0.04 3.68 3.92 2nzoC1 PRO 104 HD3 0.01 0.18 0.15 -0.04 3.65 3.94 2nzoC1 ASN 105 H 0.00 0.04 0.13 -0.55 8.53 8.16 2nzoC1 ASN 105 HA 0.02 0.08 0.33 -0.75 4.76 4.44 2nzoC1 ASN 105 HB2 0.00 -0.14 0.01 -0.04 2.88 2.71 2nzoC1 ASN 105 HB3 0.00 0.06 -0.17 -0.04 2.79 2.65 2nzoC1 ASN 105 HD21 -0.04 0.03 0.05 -0.04 7.03 7.03 2nzoC1 ASN 105 HD22 -0.03 -0.09 0.03 -0.04 7.74 7.62 2nzoC1 GLY 106 H 0.13 0.84 0.22 -0.55 8.43 9.07 2nzoC1 GLY 106 HA2 0.13 0.05 0.40 -0.51 4.01 4.09 2nzoC1 GLY 106 HA3 0.07 0.07 0.69 -0.51 4.01 4.33 2nzoC1 THR 107 H 0.05 0.26 -0.25 -0.55 8.28 7.79 2nzoC1 THR 107 HA 0.02 -0.01 0.41 -0.75 4.39 4.05 2nzoC1 THR 107 HB 0.03 -0.08 0.09 -0.04 4.32 4.32 2nzoC1 THR 107 HG23 0.02 0.02 -0.09 -0.04 1.22 1.12 2nzoC1 LYS 108 H 0.01 0.05 0.23 -0.55 8.42 8.16 2nzoC1 LYS 108 HA -0.00 0.31 0.79 -0.75 4.32 4.66 2nzoC1 LYS 108 HB2 -0.01 0.03 0.14 -0.04 1.87 1.99 2nzoC1 LYS 108 HB3 0.00 -0.08 0.08 -0.04 1.79 1.75 2nzoC1 LYS 108 HG2 -0.02 0.05 -0.02 -0.04 1.46 1.43 2nzoC1 LYS 108 HG3 -0.05 0.16 0.20 -0.04 1.46 1.73 2nzoC1 LYS 108 HD2 -0.06 -0.02 0.03 -0.04 1.69 1.60 2nzoC1 LYS 108 HD3 -0.03 -0.05 0.03 -0.04 1.68 1.59 2nzoC1 LYS 108 HE2 -0.04 -0.04 0.03 -0.04 2.99 2.89 2nzoC1 LYS 108 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 2nzoC1 ILE 109 H 0.00 0.59 0.29 -0.55 8.25 8.58 2nzoC1 ILE 109 HA 0.06 0.06 0.77 -0.75 4.18 4.32 2nzoC1 ILE 109 HB 0.04 0.01 0.01 -0.04 1.89 1.92 2nzoC1 ILE 109 HG12 0.05 -0.03 -0.19 -0.04 1.49 1.28 2nzoC1 ILE 109 HG13 0.05 -0.02 -0.11 -0.04 1.21 1.09 2nzoC1 ILE 109 HG23 0.17 -0.02 -0.19 -0.04 0.93 0.85 2nzoC1 ILE 109 HD13 0.03 0.01 -0.51 -0.04 0.88 0.37 2nzoC1 GLY 110 H 0.09 0.12 0.03 -0.55 8.43 8.12 2nzoC1 GLY 110 HA2 0.40 0.20 0.41 -0.51 4.01 4.51 2nzoC1 GLY 110 HA3 0.13 0.07 0.13 -0.51 4.01 3.84